#DFF:MSD
#Model Structure Data File    Energy = -191.598667
PBC:   19.703771   19.703771   19.703771   90.000000   90.000000   90.000000  
180
1      C0     6    c2           c_4   -0.129000   0.274911    -1.278003    -8.074719     1    UNK       1
2      C1     6    c1           c_4    0.257700   0.206757    -0.117434    -7.108272     1    UNK       2
3      O2     8    o5           o_2   -0.682500   0.689583    -0.519857    -5.826157     1    UNK       2
4      H3     1    h3           h_1    0.043000   0.714261    -2.179982    -7.629900     1    UNK       1
5      H4     1    h3           h_1    0.043000  -0.741107    -1.518677    -8.397775     1    UNK       1
6      H5     1    h3           h_1    0.043000   0.867761    -0.997515    -8.947409     1    UNK       1
7      H6     1    h3           h_1    0.043000  -0.828738     0.215034    -7.000037     1    UNK       2
8      H7     1    h3           h_1    0.043000   0.828411     0.718775    -7.457713     1    UNK       2
9      H8     1    h4           h_1p   0.338800   0.368902    -1.428438    -5.715487     1    UNK       2
10     C0     6    c2           c_4   -0.129000   7.073876     4.638242    -7.038106     2    UNK       3
11     C1     6    c1           c_4    0.257700   7.526954     6.076980    -6.936948     2    UNK       4
12     O2     8    o5           o_2   -0.682500   6.402131     6.955498    -6.838696     2    UNK       4
13     H3     1    h3           h_1    0.043000   5.982671     4.528610    -7.007797     2    UNK       3
14     H4     1    h3           h_1    0.043000   7.430078     4.232905    -7.988612     2    UNK       3
15     H5     1    h3           h_1    0.043000   7.504241     4.056376    -6.220563     2    UNK       3
16     H6     1    h3           h_1    0.043000   8.094719     6.349053    -7.829667     2    UNK       4
17     H7     1    h3           h_1    0.043000   8.148698     6.226004    -6.043762     2    UNK       4
18     H8     1    h4           h_1p   0.338800   5.725985     6.562282    -7.412431     2    UNK       4
19     C0     6    c2           c_4   -0.129000   0.368835     6.330262    -8.166722     3    UNK       5
20     C1     6    c1           c_4    0.257700   0.449524     6.424457    -6.660803     3    UNK       6
21     O2     8    o5           o_2   -0.682500   0.430784     5.121831    -6.073927     3    UNK       6
22     H3     1    h3           h_1    0.043000   0.298995     5.296816    -8.528068     3    UNK       5
23     H4     1    h3           h_1    0.043000  -0.523078     6.866915    -8.499358     3    UNK       5
24     H5     1    h3           h_1    0.043000   1.251833     6.794045    -8.610519     3    UNK       5
25     H6     1    h3           h_1    0.043000  -0.410443     6.977549    -6.278460     3    UNK       6
26     H7     1    h3           h_1    0.043000   1.377608     6.925988    -6.351250     3    UNK       6
27     H8     1    h4           h_1p   0.338800  -0.216989     4.619540    -6.594418     3    UNK       6
28     C0     6    c2           c_4   -0.129000  -6.483514    -7.798671    -1.484583     4    UNK       7
29     C1     6    c1           c_4    0.257700  -6.339425    -6.670997    -0.487246     4    UNK       8
30     O2     8    o5           o_2   -0.682500  -5.699971    -7.135466     0.704968     4    UNK       8
31     H3     1    h3           h_1    0.043000  -6.066017    -8.747459    -1.124188     4    UNK       7
32     H4     1    h3           h_1    0.043000  -7.547188    -7.949501    -1.684828     4    UNK       7
33     H5     1    h3           h_1    0.043000  -5.983436    -7.530946    -2.417729     4    UNK       7
34     H6     1    h3           h_1    0.043000  -7.325564    -6.287531    -0.216571     4    UNK       8
35     H7     1    h3           h_1    0.043000  -5.729335    -5.857495    -0.904073     4    UNK       8
36     H8     1    h4           h_1p   0.338800  -6.070467    -8.017655     0.865394     4    UNK       8
37     C0     6    c2           c_4   -0.129000  -5.289679    -7.835279    -7.645739     5    UNK       9
38     C1     6    c1           c_4    0.257700  -6.222061    -6.717006    -7.241802     5    UNK      10
39     O2     8    o5           o_2   -0.682500  -6.893461    -7.043747    -6.020548     5    UNK      10
40     H3     1    h3           h_1    0.043000  -5.283755    -8.668633    -6.932340     5    UNK       9
41     H4     1    h3           h_1    0.043000  -5.613619    -8.219550    -8.616415     5    UNK       9
42     H5     1    h3           h_1    0.043000  -4.272257    -7.450875    -7.736857     5    UNK       9
43     H6     1    h3           h_1    0.043000  -6.979846    -6.571881    -8.013810     5    UNK      10
44     H7     1    h3           h_1    0.043000  -5.667608    -5.780167    -7.086092     5    UNK      10
45     H8     1    h4           h_1p   0.338800  -7.057197    -7.998387    -6.075612     5    UNK      10
46     C0     6    c2           c_4   -0.129000  -6.305247    -0.961973     4.945656     6    UNK      11
47     C1     6    c1           c_4    0.257700  -5.592081    -0.518610     6.203073     6    UNK      12
48     O2     8    o5           o_2   -0.682500  -6.498070    -0.490816     7.307883     6    UNK      12
49     H3     1    h3           h_1    0.043000  -7.375939    -1.146836     5.100011     6    UNK      11
50     H4     1    h3           h_1    0.043000  -6.206055    -0.172054     4.197566     6    UNK      11
51     H5     1    h3           h_1    0.043000  -5.846557    -1.874560     4.559575     6    UNK      11
52     H6     1    h3           h_1    0.043000  -5.202439     0.491418     6.059061     6    UNK      12
53     H7     1    h3           h_1    0.043000  -4.771190    -1.204544     6.456654     6    UNK      12
54     H8     1    h4           h_1p   0.338800  -7.378201    -0.380858     6.912185     6    UNK      12
55     C0     6    c2           c_4   -0.129000  -6.012798     4.951176     5.352178     7    UNK      13
56     C1     6    c1           c_4    0.257700  -5.647990     6.178679     6.156446     7    UNK      14
57     O2     8    o5           o_2   -0.682500  -6.726351     6.576276     7.002972     7    UNK      14
58     H3     1    h3           h_1    0.043000  -7.031230     4.593762     5.551580     7    UNK      13
59     H4     1    h3           h_1    0.043000  -5.936542     5.194989     4.289214     7    UNK      13
60     H5     1    h3           h_1    0.043000  -5.314795     4.143008     5.582186     7    UNK      13
61     H6     1    h3           h_1    0.043000  -5.427353     7.012284     5.487730     7    UNK      14
62     H7     1    h3           h_1    0.043000  -4.776968     5.972379     6.791817     7    UNK      14
63     H8     1    h4           h_1p   0.338800  -7.516378     6.520148     6.440123     7    UNK      14
64     C0     6    c2           c_4   -0.129000   0.281715     7.116619    -0.833704     8    UNK      15
65     C1     6    c1           c_4    0.257700   0.110415     5.952441     0.115971     8    UNK      16
66     O2     8    o5           o_2   -0.682500   0.795775     4.798177    -0.375310     8    UNK      16
67     H3     1    h3           h_1    0.043000   0.860771     6.857941    -1.729376     8    UNK      15
68     H4     1    h3           h_1    0.043000  -0.710278     7.443080    -1.156048     8    UNK      15
69     H5     1    h3           h_1    0.043000   0.778934     7.943107    -0.321950     8    UNK      15
70     H6     1    h3           h_1    0.043000  -0.951056     5.710199     0.205624     8    UNK      16
71     H7     1    h3           h_1    0.043000   0.518848     6.191937     1.108069     8    UNK      16
72     H8     1    h4           h_1p   0.338800   0.758838     4.875690    -1.343060     8    UNK      16
73     C0     6    c2           c_4   -0.129000   6.479039    -1.305775    -7.936958     9    UNK      17
74     C1     6    c1           c_4    0.257700   6.811615    -0.104515    -7.079675     9    UNK      18
75     O2     8    o5           o_2   -0.682500   7.579445    -0.496734    -5.937647     9    UNK      18
76     H3     1    h3           h_1    0.043000   6.867961    -2.246671    -7.527578     9    UNK      17
77     H4     1    h3           h_1    0.043000   5.390910    -1.388885    -8.005604     9    UNK      17
78     H5     1    h3           h_1    0.043000   6.889192    -1.168539    -8.939841     9    UNK      17
79     H6     1    h3           h_1    0.043000   5.886832     0.356380    -6.725560     9    UNK      18
80     H7     1    h3           h_1    0.043000   7.398834     0.630748    -7.647221     9    UNK      18
81     H8     1    h4           h_1p   0.338800   7.246933    -1.379034    -5.705492     9    UNK      18
82     C0     6    c2           c_4   -0.129000   6.500073    -1.839543     5.983540     10   UNK      19
83     C1     6    c1           c_4    0.257700   7.034877    -0.468101     5.638016     10   UNK      20
84     O2     8    o5           o_2   -0.682500   7.382645     0.251952     6.820174     10   UNK      20
85     H3     1    h3           h_1    0.043000   6.480859    -2.032121     7.063445     10   UNK      19
86     H4     1    h3           h_1    0.043000   5.479539    -1.918499     5.601650     10   UNK      19
87     H5     1    h3           h_1    0.043000   7.119976    -2.602700     5.508158     10   UNK      19
88     H6     1    h3           h_1    0.043000   6.275176     0.109810     5.108123     10   UNK      20
89     H7     1    h3           h_1    0.043000   7.932832    -0.550546     5.010309     10   UNK      20
90     H8     1    h4           h_1p   0.338800   6.620328     0.156103     7.411754     10   UNK      20
91     C0     6    c2           c_4   -0.129000  -7.163213    -0.353921    -7.696926     11   UNK      21
92     C1     6    c1           c_4    0.257700  -5.939250    -0.124135    -6.838553     11   UNK      22
93     O2     8    o5           o_2   -0.682500  -5.400521    -1.367152    -6.394493     11   UNK      22
94     H3     1    h3           h_1    0.043000  -7.435160    -1.413476    -7.789474     11   UNK      21
95     H4     1    h3           h_1    0.043000  -8.007142     0.168045    -7.238114     11   UNK      21
96     H5     1    h3           h_1    0.043000  -6.996236     0.050309    -8.697587     11   UNK      21
97     H6     1    h3           h_1    0.043000  -6.223581     0.449012    -5.954513     11   UNK      22
98     H7     1    h3           h_1    0.043000  -5.158178     0.409384    -7.397824     11   UNK      22
99     H8     1    h4           h_1p   0.338800  -6.155795    -1.976305    -6.405512     11   UNK      22
100    C0     6    c2           c_4   -0.129000  -6.600461     6.460138    -1.464743     12   UNK      23
101    C1     6    c1           c_4    0.257700  -5.947739     6.371012    -0.103412     12   UNK      24
102    O2     8    o5           o_2   -0.682500  -5.948015     5.020716     0.366831     12   UNK      24
103    H3     1    h3           h_1    0.043000  -6.922506     5.484873    -1.850526     12   UNK      23
104    H4     1    h3           h_1    0.043000  -7.482924     7.100300    -1.381103     12   UNK      23
105    H5     1    h3           h_1    0.043000  -5.904520     6.903506    -2.180402     12   UNK      23
106    H6     1    h3           h_1    0.043000  -6.507143     6.982669     0.608527     12   UNK      24
107    H7     1    h3           h_1    0.043000  -4.904862     6.714705    -0.146602     12   UNK      24
108    H8     1    h4           h_1p   0.338800  -6.732176     4.615241    -0.034607     12   UNK      24
109    C0     6    c2           c_4   -0.129000   5.793764    -7.690418     5.952552     13   UNK      25
110    C1     6    c1           c_4    0.257700   6.930714    -6.694656     5.930163     13   UNK      26
111    O2     8    o5           o_2   -0.682500   8.074892    -7.229970     6.593785     13   UNK      26
112    H3     1    h3           h_1    0.043000   6.044012    -8.618076     6.482951     13   UNK      25
113    H4     1    h3           h_1    0.043000   4.943688    -7.227313     6.459337     13   UNK      25
114    H5     1    h3           h_1    0.043000   5.504575    -7.942521     4.929892     13   UNK      25
115    H6     1    h3           h_1    0.043000   6.635254    -5.782578     6.452051     13   UNK      26
116    H7     1    h3           h_1    0.043000   7.219922    -6.452575     4.897511     13   UNK      26
117    H8     1    h4           h_1p   0.338800   7.726912    -7.733436     7.347026     13   UNK      26
118    C0     6    c2           c_4   -0.129000  -5.685927    -0.449754    -1.551759     14   UNK      27
119    C1     6    c1           c_4    0.257700  -6.242240    -0.095955    -0.191572     14   UNK      28
120    O2     8    o5           o_2   -0.682500  -6.534825    -1.273571     0.567005     14   UNK      28
121    H3     1    h3           h_1    0.043000  -5.558859    -1.529711    -1.697005     14   UNK      27
122    H4     1    h3           h_1    0.043000  -6.371250    -0.078829    -2.318474     14   UNK      27
123    H5     1    h3           h_1    0.043000  -4.714977     0.032911    -1.683453     14   UNK      27
124    H6     1    h3           h_1    0.043000  -7.166971     0.474862    -0.303543     14   UNK      28
125    H7     1    h3           h_1    0.043000  -5.512856     0.496877     0.375388     14   UNK      28
126    H8     1    h4           h_1p   0.338800  -6.957880    -1.879117    -0.063451     14   UNK      28
127    C0     6    c2           c_4   -0.129000   7.262110     0.285587    -1.227683     15   UNK      29
128    C1     6    c1           c_4    0.257700   6.588723    -0.377425    -0.047314     15   UNK      30
129    O2     8    o5           o_2   -0.682500   7.072494    -1.710283     0.129524     15   UNK      30
130    H3     1    h3           h_1    0.043000   7.975341    -0.372341    -1.739026     15   UNK      29
131    H4     1    h3           h_1    0.043000   6.490965     0.575576    -1.946100     15   UNK      29
132    H5     1    h3           h_1    0.043000   7.791663     1.180421    -0.894198     15   UNK      29
133    H6     1    h3           h_1    0.043000   5.511859    -0.431494    -0.217756     15   UNK      30
134    H7     1    h3           h_1    0.043000   6.789160     0.182386     0.877667     15   UNK      30
135    H8     1    h4           h_1p   0.338800   7.111547    -2.076923    -0.768320     15   UNK      30
136    C0     6    c2           c_4   -0.129000   1.569360    -7.788296     6.161269     16   UNK      31
137    C1     6    c1           c_4    0.257700   0.354048    -7.065732     5.626757     16   UNK      32
138    O2     8    o5           o_2   -0.682500  -0.561604    -6.780888     6.684165     16   UNK      32
139    H3     1    h3           h_1    0.043000   1.512049    -7.981799     7.239900     16   UNK      31
140    H4     1    h3           h_1    0.043000   1.651275    -8.749704     5.648262     16   UNK      31
141    H5     1    h3           h_1    0.043000   2.466335    -7.199385     5.960973     16   UNK      31
142    H6     1    h3           h_1    0.043000  -0.154825    -7.692703     4.892065     16   UNK      32
143    H7     1    h3           h_1    0.043000   0.639569    -6.111235     5.162367     16   UNK      32
144    H8     1    h4           h_1p   0.338800  -0.543046    -7.563550     7.257550     16   UNK      32
145    C0     6    c2           c_4   -0.129000  -7.003521    -6.747431     5.314438     17   UNK      33
146    C1     6    c1           c_4    0.257700  -5.815993    -6.766580     6.251205     17   UNK      34
147    O2     8    o5           o_2   -0.682500  -5.708435    -8.041212     6.887437     17   UNK      34
148    H3     1    h3           h_1    0.043000  -7.558121    -7.693943     5.302626     17   UNK      33
149    H4     1    h3           h_1    0.043000  -7.689474    -5.964527     5.646873     17   UNK      33
150    H5     1    h3           h_1    0.043000  -6.670112    -6.526100     4.298648     17   UNK      33
151    H6     1    h3           h_1    0.043000  -5.962149    -6.012536     7.028282     17   UNK      34
152    H7     1    h3           h_1    0.043000  -4.876325    -6.570657     5.714369     17   UNK      34
153    H8     1    h4           h_1p   0.338800  -6.577524    -8.454928     6.766523     17   UNK      34
154    C0     6    c2           c_4   -0.129000   6.487950     6.494355     5.130521     18   UNK      35
155    C1     6    c1           c_4    0.257700   7.232628     6.376842     6.440993     18   UNK      36
156    O2     8    o5           o_2   -0.682500   7.208746     5.025803     6.908492     18   UNK      36
157    H3     1    h3           h_1    0.043000   6.044085     5.545723     4.803847     18   UNK      35
158    H4     1    h3           h_1    0.043000   5.677637     7.214726     5.263759     18   UNK      35
159    H5     1    h3           h_1    0.043000   7.160763     6.851507     4.348333     18   UNK      35
160    H6     1    h3           h_1    0.043000   6.738224     6.998893     7.189520     18   UNK      36
161    H7     1    h3           h_1    0.043000   8.282813     6.688178     6.334484     18   UNK      36
162    H8     1    h4           h_1p   0.338800   6.449781     4.615586     6.466517     18   UNK      36
163    C0     6    c2           c_4   -0.129000   6.744843     5.221761    -1.438821     19   UNK      37
164    C1     6    c1           c_4    0.257700   6.616737     6.364049    -0.456659     19   UNK      38
165    O2     8    o5           o_2   -0.682500   7.508717     6.185050     0.647146     19   UNK      38
166    H3     1    h3           h_1    0.043000   7.467471     4.459778    -1.121133     19   UNK      37
167    H4     1    h3           h_1    0.043000   5.767121     4.743234    -1.538473     19   UNK      37
168    H5     1    h3           h_1    0.043000   7.051570     5.606617    -2.413599     19   UNK      37
169    H6     1    h3           h_1    0.043000   5.598630     6.404544    -0.064674     19   UNK      38
170    H7     1    h3           h_1    0.043000   6.864175     7.320815    -0.938151     19   UNK      38
171    H8     1    h4           h_1p   0.338800   7.457172     5.240914     0.863338     19   UNK      38
172    C0     6    c2           c_4   -0.129000   0.551797    -1.647568     5.396195     20   UNK      39
173    C1     6    c1           c_4    0.257700   0.784882    -0.274257     5.984137     20   UNK      40
174    O2     8    o5           o_2   -0.682500  -0.053037    -0.064322     7.116801     20   UNK      40
175    H3     1    h3           h_1    0.043000  -0.218114    -2.220131     5.929084     20   UNK      39
176    H4     1    h3           h_1    0.043000   0.230350    -1.527406     4.357948     20   UNK      39
177    H5     1    h3           h_1    0.043000   1.481706    -2.219788     5.414999     20   UNK      39
178    H6     1    h3           h_1    0.043000   0.545820     0.491302     5.244661     20   UNK      40
179    H7     1    h3           h_1    0.043000   1.828441    -0.162332     6.308606     20   UNK      40
180    H8     1    h4           h_1p   0.338800  -0.902336    -0.471593     6.882161     20   UNK      40
160
1      2      1     
3      2      1     
1      4      1     
1      5      1     
1      6      1     
2      7      1     
2      8      1     
3      9      1     
10     11     1     
12     11     1     
10     13     1     
10     14     1     
10     15     1     
11     16     1     
11     17     1     
12     18     1     
19     20     1     
21     20     1     
19     22     1     
19     23     1     
19     24     1     
20     25     1     
20     26     1     
21     27     1     
28     29     1     
30     29     1     
28     31     1     
28     32     1     
28     33     1     
29     34     1     
29     35     1     
30     36     1     
37     38     1     
39     38     1     
37     40     1     
37     41     1     
37     42     1     
38     43     1     
38     44     1     
39     45     1     
46     47     1     
48     47     1     
46     49     1     
46     50     1     
46     51     1     
47     52     1     
47     53     1     
48     54     1     
55     56     1     
57     56     1     
55     58     1     
55     59     1     
55     60     1     
56     61     1     
56     62     1     
57     63     1     
64     65     1     
66     65     1     
64     67     1     
64     68     1     
64     69     1     
65     70     1     
65     71     1     
66     72     1     
73     74     1     
75     74     1     
73     76     1     
73     77     1     
73     78     1     
74     79     1     
74     80     1     
75     81     1     
82     83     1     
84     83     1     
82     85     1     
82     86     1     
82     87     1     
83     88     1     
83     89     1     
84     90     1     
91     92     1     
93     92     1     
91     94     1     
91     95     1     
91     96     1     
92     97     1     
92     98     1     
93     99     1     
100    101    1     
102    101    1     
100    103    1     
100    104    1     
100    105    1     
101    106    1     
101    107    1     
102    108    1     
109    110    1     
111    110    1     
109    112    1     
109    113    1     
109    114    1     
110    115    1     
110    116    1     
111    117    1     
118    119    1     
120    119    1     
118    121    1     
118    122    1     
118    123    1     
119    124    1     
119    125    1     
120    126    1     
127    128    1     
129    128    1     
127    130    1     
127    131    1     
127    132    1     
128    133    1     
128    134    1     
129    135    1     
136    137    1     
138    137    1     
136    139    1     
136    140    1     
136    141    1     
137    142    1     
137    143    1     
138    144    1     
145    146    1     
147    146    1     
145    148    1     
145    149    1     
145    150    1     
146    151    1     
146    152    1     
147    153    1     
154    155    1     
156    155    1     
154    157    1     
154    158    1     
154    159    1     
155    160    1     
155    161    1     
156    162    1     
163    164    1     
165    164    1     
163    166    1     
163    167    1     
163    168    1     
164    169    1     
164    170    1     
165    171    1     
172    173    1     
174    173    1     
172    175    1     
172    176    1     
172    177    1     
173    178    1     
173    179    1     
174    180    1     
